### 一维酞菁化合物能带结构研究

1. 南京大学配位化学研究所;吉林大学理论化学研究所
• 出版日期:1992-03-15 发布日期:1992-03-15

### Theoretical study on the energy band structure of one dimensional phthalocyanine compounds

SUN YUEMING;ZHU LONGGEN;YOU XIAOZENG;JIANG YUANSHENG

• Online:1992-03-15 Published:1992-03-15

The energy band structure of 1-d phthalocyanines MPc and MPcL was studied by means of the tight-binding EHMO method. The increase in conductivity of MPc as oxidized is due to not only the rise of partially filled bands but also the significant changes of the energy band structure. The conductivity mechanism of MPc is associated with metals involved, some (Fe, Mn, Pt etc.) give rise to elec. conductivity through dz2 bands, however, some do not. The influence of stack forms and ring-ring distance on the energy bands of MPc and bridging ligands on the energy bands of MPcL are discussed. The energy band structures of non-ideal stack structure were calculated approx.